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281 related items for PubMed ID: 17718603

  • 1. Static and dynamic second hyperpolarizability calculated by time-dependent density functional cubic response theory with local contribution and natural bond orbital analysis.
    Ye A, Patchkovskii S, Autschbach J.
    J Chem Phys; 2007 Aug 21; 127(7):074104. PubMed ID: 17718603
    [Abstract] [Full Text] [Related]

  • 2. Study of static and dynamic first hyperpolarizabilities using time-dependent density functional quadratic response theory with local contribution and natural bond orbital analysis.
    Ye A, Autschbach J.
    J Chem Phys; 2006 Dec 21; 125(23):234101. PubMed ID: 17190541
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  • 3. Cubic response functions in time-dependent density functional theory.
    Jansik B, Sałek P, Jonsson D, Vahtras O, Agren H.
    J Chem Phys; 2005 Feb 01; 122(5):54107. PubMed ID: 15740310
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  • 5. Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals.
    Autschbach J.
    J Chem Phys; 2008 Apr 28; 128(16):164112. PubMed ID: 18447426
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  • 6. Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants.
    Autschbach J.
    J Chem Phys; 2007 Sep 28; 127(12):124106. PubMed ID: 17902892
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  • 10. Molecular (hyper)polarizabilities computed by pseudospectral methods.
    Cao Y, Friesner RA.
    J Chem Phys; 2005 Mar 08; 122(10):104102. PubMed ID: 15836304
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  • 14. Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability.
    Suponitsky KY, Tafur S, Masunov AE.
    J Chem Phys; 2008 Jul 28; 129(4):044109. PubMed ID: 18681636
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  • 16. Two-component relativistic hybrid density functional computations of nuclear spin-spin coupling tensors using Slater-type basis sets and density-fitting techniques.
    Autschbach J.
    J Chem Phys; 2008 Sep 07; 129(9):094105. PubMed ID: 19044863
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  • 18. Calculation of Verdet constants with time-dependent density functional theory: implementation and results for small molecules.
    Krykunov M, Banerjee A, Ziegler T, Autschbach J.
    J Chem Phys; 2005 Feb 15; 122(7):074105. PubMed ID: 15743219
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